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MMsINC code: MMs01505784

Type: Neutral
Formula: C₂₂H₂₆N₃O₃+

SMILES:

O1CC[NH+](CC1)CN1C(=O)C(NC1=O)(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C22H25N3O3/c26-20-22(15-18-7-3-1-4-8-18,16-19-9-5-2-6-10-19)23-21(27)25(20)17-24-11-13-28-14-12-24/h1-10H,11-17H2,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1509 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -3.56371	SlogP: 0.63494	Reactive groups: 0

Topological Properties
Globularity: 0.168971	Sterimol/B1: 4.10271	Sterimol/B2: 4.44557	Sterimol/B3: 4.47557
Sterimol/B4: 6.77316	Sterimol/L: 13.8821

Surface and Volume Properties
Accessible surface: 593.447	Positive charged surface: 403.116	Negative charged surface: 190.331	Volume: 376.25
Hydrophobic surface: 505.13	Hydrophilic surface: 88.317

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01505785
ENAMINE-ZINC03554813